MMsINC Database Search


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MMsINC code: MMs00883848

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1c2c(C3N(NC(=C3)c3ccc(OC)cc3)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-17-8-6-15(7-9-17)19-14-20-18-4-2-3-5-21(18)27-22(25(20)24-19)16-10-12-23-13-11-16/h2-14,20,22,24H,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.205 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -3.84488	SlogP: 4.2748	Reactive groups: 0

Topological Properties
Globularity: 0.0735915	Sterimol/B1: 3.27901	Sterimol/B2: 4.16409	Sterimol/B3: 5.41383
Sterimol/B4: 6.27514	Sterimol/L: 16.8867

Surface and Volume Properties
Accessible surface: 595.97	Positive charged surface: 395.363	Negative charged surface: 200.607	Volume: 342.375
Hydrophobic surface: 532.693	Hydrophilic surface: 63.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.